Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates

Abstract

We present a theory describing the local electronic properties of the perovskite rare earth nickelates--materials which have negative charge transfer energies, strong O $2p$ -- Ni $3d$ covalence, and breathing mode lattice distortions at the origin of highly studied metal-insulator and antiferromagnetic ordering transitions. Utilizing a full orbital, full correlation double cluster approach, we find strong charge fluctuations in agreement with a bond disproportionation interpretation. The unique double cluster formulation permits the inclusion of necessary orbital degeneracies and Coulomb interactions to calculate resonant x-ray spectral responses, with which we find excellent agreement with well-established experimental results. This previously absent, crucial link between theory and experiment provides validation of the recently proposed bond disproportionation theory, and provides an analysis methodology for spectroscopic studies of engineered phases of nickelates and other high valence transition metal compounds.

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Cited by in corpus (13)

• Complex magnetic order in nickelate slabs
• EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering
• LiNiO${}_2$ as a high-entropy charge- and bond-disproportionated glass
• Anomalous electron transport in epitaxial NdNiO${}_3$ films
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals
• Control of the metal-insulator transition in NdNiO${}_3$ thin films through the interplay between structural and electronic properties
• Proton distribution visualization in perovskite nickelate devices utilizing nanofocused X-rays
• Hidden Charge Order in an Iron Oxide Square-Lattice Compound
• Resonant inelastic x-ray scattering study of bond order and spin excitations in nickelate thin-film structures
• PERSPECTIVE: Emergent phases in rare earth nickelate heterostructures
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Probing electronic and magnetic transitions of short periodic nickelate superlattices using synchrotron x-ray